8/11/12 by Adam: fixed disulfide bridge problems

[unres.git] / source / unres / src_MD / energy_p_new_barrier.F

diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 64dd328..8a9a3eb 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -428,14 +428,14 @@ cMS$ATTRIBUTES C ::  proc_proc
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
-     & +wstrain*ehpb+nss*ebr+wcorr*ecorr+wcorr5*ecorr5
+     & +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
@@ -1057,25 +1057,25 @@ C------------------------------------------------------------------------
      &  edihcnstr,ebr*nss,
      &  Uconst,etot
    10 format (/'Virtual-chain energies:'//
-     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
-     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
-     & 'EES=   ',1pE16.6,' WEIGHT=',1pD16.6,' (p-p)'/
-     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pD16.6,' (p-p VDW)'/
-     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pD16.6,' (stretching)'/
-     & 'EBE=   ',1pE16.6,' WEIGHT=',1pD16.6,' (bending)'/
-     & 'ESC=   ',1pE16.6,' WEIGHT=',1pD16.6,' (SC local)'/
-     & 'ETORS= ',1pE16.6,' WEIGHT=',1pD16.6,' (torsional)'/
-     & 'ETORSD=',1pE16.6,' WEIGHT=',1pD16.6,' (double torsional)'/
-     & 'EHPB=  ',1pE16.6,' WEIGHT=',1pD16.6,
+     & 'EVDW=  ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+     & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+     & 'EES=   ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+     & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+     & 'ESTR=  ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+     & 'EBE=   ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+     & 'ESC=   ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+     & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+     & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+     & 'EHPB=  ',1pE16.6,' WEIGHT=',1pE16.6,
      & ' (SS bridges & dist. cnstr.)'/
-     & 'ECORR4=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR5=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'ECORR6=',1pE16.6,' WEIGHT=',1pD16.6,' (multi-body)'/
-     & 'EELLO= ',1pE16.6,' WEIGHT=',1pD16.6,' (electrostatic-local)'/
-     & 'ETURN3=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 3rd order)'/
-     & 'ETURN4=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 4th order)'/
-     & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
-     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
+     & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+     & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+     & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+     & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+     & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+     & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
@@ -4424,7 +4424,7 @@ c      dscj_inv=dsc_inv(itypj)
       deltat12=om2-om1+2.0d0
       cosphi=om12-om1*om2
       eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
-     &  +akct*deltad*deltat12
+     &  +akct*deltad*deltat12+ebr
      &  +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
 c      write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
 c     &  " akct",akct," deltad",deltad," deltat",deltat1,deltat2,